6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide

C31H32Cl2N4O5S — CID 90083898

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C3Cc4ccccc4N3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C31H32Cl2N4O5S/c1-18-14-22(15-19(2)28(18)33)42-12-5-7-24-23-10-9-21(32)17-26(23)36-29(24)31(39)37-43(40,41)13-11-34-30(38)27-16-20-6-3-4-8-25(20)35-27/h3-4,6,8-10,14-15,17,27,35-36H,5,7,11-13,16H2,1-2H3,(H,34,38)(H,37,39)
InChIKeyXCGQNVFQNMUDAL-UHFFFAOYSA-N
MW643.59 g/mol
LogP5.32
Rot. Bonds11

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90083898) has the molecular formula C31H32Cl2N4O5S and a molecular weight of 643.59 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90083898
Molecular FormulaC31H32Cl2N4O5S
Molecular Weight643.59 g/mol
Exact Mass642.15
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C3Cc4ccccc4N3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C31H32Cl2N4O5S/c1-18-14-22(15-19(2)28(18)33)42-12-5-7-24-23-10-9-21(32)17-26(23)36-29(24)31(39)37-43(40,41)13-11-34-30(38)27-16-20-6-3-4-8-25(20)35-27/h3-4,6,8-10,14-15,17,27,35-36H,5,7,11-13,16H2,1-2H3,(H,34,38)(H,37,39)
InChIKeyXCGQNVFQNMUDAL-UHFFFAOYSA-N
XLogP5.32
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide (CID 90083898) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C3Cc4ccccc4N3)[nH]c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is XCGQNVFQNMUDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O5S/c1-18-14-22(15-19(2)28(18)33)42-12-5-7-24-23-10-9-21(32)17-26(23)36-29(24)31(39)37-43(40,41)13-11-34-30(38)27-16-20-6-3-4-8-25(20)35-27/h3-4,6,8-10,14-15,17,27,35-36H,5,7,11-13,16H2,1-2H3,(H,34,38)(H,37,39).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 643.59 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(2,3-dihydro-1H-indole-2-carbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90083898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).